MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00418928

Type: Ionized
Formula: C₁₉H₂₁FN₃OS+

SMILES:

s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H20FN3OS/c1-21-7-9-22(10-8-21)19(24)17-12-18-16(6-11-25-18)23(17)13-14-2-4-15(20)5-3-14/h2-6,11-12H,7-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3473 kcal/mol

Physical Properties
Molecular Weight: 358.461 g/mol	logS: -3.46962	SlogP: 2.1271	Reactive groups: 0

Topological Properties
Globularity: 0.209923	Sterimol/B1: 2.70299	Sterimol/B2: 4.79313	Sterimol/B3: 5.46392
Sterimol/B4: 5.58099	Sterimol/L: 14.7364

Surface and Volume Properties
Accessible surface: 544.601	Positive charged surface: 347.526	Negative charged surface: 197.075	Volume: 338.125
Hydrophobic surface: 465.621	Hydrophilic surface: 78.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00418927
ASINEX-ZINC04971274